Chemical Components in the PDB

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IKH : Summary

Code

IKH

One-letter code

X

Molecule name

{(4S)-2-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 {(4S)-2-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl}methanol
OpenEye OEToolkits 2.0.7 [2-methyl-6-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl]methanol

Formula

C20 H17 N5 O

Formal charge

0

Molecular weight

343.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1cc(nc1C#Cc1ccc2nc(C)c(CO)n2n1)c1ccccc1
SMILES CACTVS 3.385 Cn1cc(nc1C#Cc2ccc3nc(C)c(CO)n3n2)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(n2c(n1)ccc(n2)C#Cc3nc(cn3C)c4ccccc4)CO
Canonical SMILES CACTVS 3.385 Cn1cc(nc1C#Cc2ccc3nc(C)c(CO)n3n2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(n2c(n1)ccc(n2)C#Cc3nc(cn3C)c4ccccc4)CO

IUPAC InChI

InChI=1S/C20H17N5O/c1-14-18(13-26)25-20(21-14)11-9-16(23-25)8-10-19-22-17(12-24(19)2)15-6-4-3-5-7-15/h3-7,9,11-12,26H,13H2,1-2H3

IUPAC InChI key

DJYHFAKYAJKFJK-UHFFFAOYSA-N
IKH

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-26

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned